1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 590794
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)CCn2nccc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C20H27N3O2/c1-25-19-7-2-5-17(15-19)8-9-18-6-3-12-22(16-18)20(24)10-14-23-13-4-11-21-23/h2,4-5,7,11,13,15,18H,3,6,8-10,12,14,16H2,1H3
• InChIKey: MLWJLLHEDBACIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 3-[2-(3-methoxyphenyl)ethyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8369853
• LogD (pH = 7.4): 2.8371186
• Log P: 2.8371205
• Molar Refractivity: 109.7348 cm^3
• Polarizability: 38.065437 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -4.01
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6